{"id":23909,"npaid":"NPA023909","original_name":"Microansamycin A","mol_formula":"C17H21NO5","mol_weight":"319.3570","exact_mass":"319.1420","inchikey":"DMESAMBFWVWMAL-RXPMBABLSA-N","smiles":"C[C@H]1C[C@@H]([C@H]2CC[C@@H]3CC(=O)C=C4[C@@]3(O2)[C@@](C1=O)(C(=O)N4)C)O","cluster_id":7303,"node_id":5005,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H21NO5/c1-8-5-11(20)12-4-3-9-6-10(19)7-13-17(9,23-12)16(2,14(8)21)15(22)18-13/h7-9,11-12,20H,3-6H2,1-2H3,(H,18,22)/t8-,9+,11-,12+,16-,17+/m0/s1","m_plus_h":"320.1493","m_plus_na":"342.1312","origin_reference":{"doi":"10.1021/acs.orglett.7b04018","pmid":29412682,"authors":"Wang, Jianxiong; Li, Wen; Wang, Haoxin; Lu, Chunhua","title":"Pentaketide Ansamycin Microansamycins A-I from Micromonospora sp. Reveal Diverse Post-PKS Modifications","journal":"Organic Letters","year":2018,"volume":"20","issue":"4","pages":"1058-1061"},"origin_organism":{"id":777,"type":"Bacterium","genus":"Micromonospora","species":"sp.","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.7b04018","structure_smiles":"C[C@H]1C[C@@H]([C@H]2CC[C@@H]3CC(=O)C=C4[C@@]3(O2)[C@@](C1=O)(C(=O)N4)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001666"},{"external_db_name":"npmrd","external_db_code":"NP0017605"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"[H][C@]12CC[C@@]3([H])O[C@@]11C(NC(=O)[C@]1(C)C(=O)[C@@]([H])(C)C[C@]3([H])O)=CC(=O)C2","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=DMESAMBFWVWMAL-RXPMBABLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001146","name":"Indolines","chemont_id":"CHEMONTID:0001146","description":"Compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Indoles and derivatives","Indolines","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as indolines. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclohexenones (CHEBI:48953)","pyrrolidin-2-ones (CHEBI:74223)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Ansa macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}